2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid

C16H19NO3 — CID 67103223

IUPAC2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)c2ccccc2C1=C(C)C(=O)O
InChIInChI=1S/C16H19NO3/c1-4-9(2)14-13(10(3)16(19)20)11-7-5-6-8-12(11)15(18)17-14/h5-9,14H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,14-/m0/s1
InChIKeyHODKCOGJNBEEAH-XPTSAGLGSA-N
MW273.33 g/mol
LogP2.70
Rot. Bonds3

About 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid

2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid (PubChem CID 67103223) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid
PubChem CID67103223
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)c2ccccc2C1=C(C)C(=O)O
InChIInChI=1S/C16H19NO3/c1-4-9(2)14-13(10(3)16(19)20)11-7-5-6-8-12(11)15(18)17-14/h5-9,14H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,14-/m0/s1
InChIKeyHODKCOGJNBEEAH-XPTSAGLGSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid?
The IUPAC name of 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid (CID 67103223) is 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid.
What is the SMILES notation for 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid?
The canonical SMILES for 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)c2ccccc2C1=C(C)C(=O)O.
What is the InChIKey of 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid?
The InChIKey is HODKCOGJNBEEAH-XPTSAGLGSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-9(2)14-13(10(3)16(19)20)11-7-5-6-8-12(11)15(18)17-14/h5-9,14H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-,14-/m0/s1.
What are the key properties of 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid?
2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid is sourced from PubChem (CID 67103223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).